Molecule card · MolClass #44858
24800327
24800327: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24800327Mitochondrial Fusion · compound_name
- MolClass ID
- 44858
- InChIKey
- WIBGMJCEVLIBNB-UHFFFAOYSA-N
- Canonical SMILES
- Cc4cc(nc(CCNCc2c(nc1ccccn12)C(=O)N3CCCC3)n4)C(F)(F)F
- Standard InChI
- InChI=1S/C21H23F3N6O/c1-14-12-16(21(22,23)24)27-17(26-14)7-8-25-13-15-19(20(31)29-9-4-5-10-29)28-18-6-2-3-11-30(15)18/h2-3,6,11-12,25H,4-5,7-10,13H2,1H3
- Stored Murcko scaffold
- n1cccnc1CCNCc2c(nc3ccccn32)[CH]N4CCCC4
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 432.443 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.58
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 24800327